[gmx-users] replica exchange
lmonti at ucalgary.ca
Wed Nov 26 00:25:02 CET 2003
I've been working on a replica exchange
version of gromacs together with Walter
Ash (also in Peter Tieleman's group).
The code seems to be working, but we are
still testing it; also, we think there
are still a few things that need to be
fixed, and we prefer not to release the
code until we make sure it does not
contain stupid errors.
It's not my highest priority project
(same for Walter), but I think we'll be
able to release a beta version by the
end of the year (hopefully).
Anyway, if you want to use scripts
(instead of a modified code) it's going
to be really straightforward.
Ilya Chorny wrote:
> Has anyone done replica exchange in gromacs. (i.e written the scripts to
> due replica exchange). It seems like it would be pretty straight forward
> but I don't want to reinvent the wheel if its already been invented.
Luca Monticelli, PhD
Department of Biological Sciences
University of Calgary
2500 University Drive NW
Calgary, AB, T2N 1N4, Canada
e-mail: lmonti at ucalgary.ca
Phone: (403) 220-2264
Fax: (403) 289-9311
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